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Molecular dynamics
15
Density functional theory
10
Molecular dynamics simulations
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article
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Liquids
6
Titanium dioxide
6
chemistry
6
molecular dynamics
6
Hydrophilicity
5
Nanopores
5
Periodic boundary conditions
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Phase interfaces
5
Quantum theory
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water
5
Adsorption
4
Binding Sites
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Calculations
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Capillary condensation
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Computer simulation
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Condensation
4
Continuum mechanics
4
DFT
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Dynamics
4
Filling
4
Free energy
4
Hemeproteins
4
Hydrophilic pores
4
Quantum Theory
4
Solid-liquid interfaces
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Solvents
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